[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate

C32H51N3O7 — CID 91274663

About [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate

[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate (PubChem CID 91274663) has the molecular formula C32H51N3O7 and a molecular weight of 589.77 g/mol. Its IUPAC name is [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate.

Molecular Properties

• Compound Name: [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate
• PubChem CID: 91274663
• Molecular Formula: C32H51N3O7
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.37
• IUPAC Name: [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate
• SMILES: COCCCc1coc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC3CCC(O[N+](=O)[O-])CC3)C(C)C)C(C)C)cc12
• InChI: InChI=1S/C32H51N3O7/c1-20(2)24(15-22-8-13-31-28(16-22)23(19-41-31)7-6-14-40-5)17-29(33)30(36)18-27(21(3)4)32(37)34-25-9-11-26(12-10-25)42-35(38)39/h8,13,16,19-21,24-27,29-30,36H,6-7,9-12,14-15,17-18,33H2,1-5H3,(H,34,37)/t24-,25?,26?,27-,29-,30-/m0/s1
• InChIKey: JQAUMPCIVSBZPC-IMSSMEOVSA-N
• XLogP: 5.20
• TPSA: 150.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate?

The IUPAC name of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate (CID 91274663) is [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate.

What is the SMILES notation for [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate?

The canonical SMILES for [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate is COCCCc1coc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC3CCC(O[N+](=O)[O-])CC3)C(C)C)C(C)C)cc12.

What is the InChIKey of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate?

The InChIKey is JQAUMPCIVSBZPC-IMSSMEOVSA-N. The full InChI is InChI=1S/C32H51N3O7/c1-20(2)24(15-22-8-13-31-28(16-22)23(19-41-31)7-6-14-40-5)17-29(33)30(36)18-27(21(3)4)32(37)34-25-9-11-26(12-10-25)42-35(38)39/h8,13,16,19-21,24-27,29-30,36H,6-7,9-12,14-15,17-18,33H2,1-5H3,(H,34,37)/t24-,25?,26?,27-,29-,30-/m0/s1.

What are the key properties of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate?

[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate has a molecular weight of 589.77 g/mol, XLogP of 5.20, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropyl)-1-benzofuran-5-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] nitrate is sourced from PubChem (CID 91274663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).